2-[benzyl-[2-[(E)-benzylideneamino]oxyacetyl]amino]benzoic acid

C23H20N2O4 — CID 6899250

IUPAC2-[benzyl-[2-[(E)-benzylideneamino]oxyacetyl]amino]benzoic acid
SMILESO=C(O)c1ccccc1N(Cc1ccccc1)C(=O)CO/N=C/c1ccccc1
InChIInChI=1S/C23H20N2O4/c26-22(17-29-24-15-18-9-3-1-4-10-18)25(16-19-11-5-2-6-12-19)21-14-8-7-13-20(21)23(27)28/h1-15H,16-17H2,(H,27,28)/b24-15+
InChIKeyZJERHAURSIOVLG-BUVRLJJBSA-N
MW388.42 g/mol
LogP3.97
Rot. Bonds8

About 2-[benzyl-[2-[(E)-benzylideneamino]oxyacetyl]amino]benzoic acid

2-[benzyl-[2-[(E)-benzylideneamino]oxyacetyl]amino]benzoic acid (PubChem CID 6899250) has the molecular formula C23H20N2O4 and a molecular weight of 388.42 g/mol. Its IUPAC name is 2-[benzyl-[2-[(E)-benzylideneamino]oxyacetyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[benzyl-[2-[(E)-benzylideneamino]oxyacetyl]amino]benzoic acid
PubChem CID6899250
Molecular FormulaC23H20N2O4
Molecular Weight388.42 g/mol
Exact Mass388.14
IUPAC Name2-[benzyl-[2-[(E)-benzylideneamino]oxyacetyl]amino]benzoic acid
SMILESO=C(O)c1ccccc1N(Cc1ccccc1)C(=O)CO/N=C/c1ccccc1
InChIInChI=1S/C23H20N2O4/c26-22(17-29-24-15-18-9-3-1-4-10-18)25(16-19-11-5-2-6-12-19)21-14-8-7-13-20(21)23(27)28/h1-15H,16-17H2,(H,27,28)/b24-15+
InChIKeyZJERHAURSIOVLG-BUVRLJJBSA-N
XLogP3.97
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[2-[(E)-benzylideneamino]oxyacetyl]amino]benzoic acid?
The IUPAC name of 2-[benzyl-[2-[(E)-benzylideneamino]oxyacetyl]amino]benzoic acid (CID 6899250) is 2-[benzyl-[2-[(E)-benzylideneamino]oxyacetyl]amino]benzoic acid.
What is the SMILES notation for 2-[benzyl-[2-[(E)-benzylideneamino]oxyacetyl]amino]benzoic acid?
The canonical SMILES for 2-[benzyl-[2-[(E)-benzylideneamino]oxyacetyl]amino]benzoic acid is O=C(O)c1ccccc1N(Cc1ccccc1)C(=O)CO/N=C/c1ccccc1.
What is the InChIKey of 2-[benzyl-[2-[(E)-benzylideneamino]oxyacetyl]amino]benzoic acid?
The InChIKey is ZJERHAURSIOVLG-BUVRLJJBSA-N. The full InChI is InChI=1S/C23H20N2O4/c26-22(17-29-24-15-18-9-3-1-4-10-18)25(16-19-11-5-2-6-12-19)21-14-8-7-13-20(21)23(27)28/h1-15H,16-17H2,(H,27,28)/b24-15+.
What are the key properties of 2-[benzyl-[2-[(E)-benzylideneamino]oxyacetyl]amino]benzoic acid?
2-[benzyl-[2-[(E)-benzylideneamino]oxyacetyl]amino]benzoic acid has a molecular weight of 388.42 g/mol, XLogP of 3.97, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-[2-[(E)-benzylideneamino]oxyacetyl]amino]benzoic acid is sourced from PubChem (CID 6899250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).